2,3-dihydro-1-benzofuran-7-carbonyl chloride

• ChemBase ID: 74039
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: O1c2c(cccc2C(=O)Cl)CC1
• Canonical SMILES: ClC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C9H7ClO2/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-3H,4-5H2
• InChIKey: KNBGUBMIJPZGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-7-carbonyl chloride
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-7-carbonyl chloride
• Synonyms: 2,3-dihydro-1-benzofuran-7-carbonyl chloride; 2,3-Dihydro-1-benzofuran-7-carbonyl chloride; 7-(Chlorocarbonyl)-2,3-dihydrobenzo[b]furan; 2,3-Dihydrobenzo[b]furan-7-carbonyl chloride

Database IDs

• CAS Number: 123266-63-7
• MDL Number: MFCD06658967
• PubChem SID: 162038958
• PubChem CID: 2795016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0463755
• LogD (pH = 7.4): 2.0463755
• Log P: 2.0463755
• Molar Refractivity: 46.9455 cm^3
• Polarizability: 17.662851 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-61°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%